2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide

C22H32N4O4 — CID 123334961

About 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide

2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide (PubChem CID 123334961) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide
• PubChem CID: 123334961
• Molecular Formula: C22H32N4O4
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.24
• IUPAC Name: 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide
• SMILES: [C-]#[N+]C1CC2CC2N1C(=O)C(NC(=O)C(N)C(C)O)C12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C22H32N4O4/c1-11(27)17(23)19(28)25-18(20(29)26-15-4-14(15)5-16(26)24-2)21-6-12-3-13(7-21)9-22(30,8-12)10-21/h11-18,27,30H,3-10,23H2,1H3,(H,25,28)
• InChIKey: PXHCWNQXQPLUNV-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 120.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide?

The IUPAC name of 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide (CID 123334961) is 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide.

What is the SMILES notation for 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide?

The canonical SMILES for 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide is [C-]#[N+]C1CC2CC2N1C(=O)C(NC(=O)C(N)C(C)O)C12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide?

The InChIKey is PXHCWNQXQPLUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-11(27)17(23)19(28)25-18(20(29)26-15-4-14(15)5-16(26)24-2)21-6-12-3-13(7-21)9-22(30,8-12)10-21/h11-18,27,30H,3-10,23H2,1H3,(H,25,28).

What are the key properties of 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide?

2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide has a molecular weight of 416.52 g/mol, XLogP of 0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-hydroxy-N-[1-(3-hydroxy-1-adamantyl)-2-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 123334961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).